dibromocopper;N-ethyl-3,5-dimethylpyrazole-1-carbothioamide | 220705-86-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: dibromocopper;N-ethyl-3,5-dimethylpyrazole-1-carbothioamide
• CAS: 220705-86-2
• 化学式: C₈H₁₃Br₂CuN₃S
• 分子量: 406.631
• InChiKey: CKSNWDXHDSPRQV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.93
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  61.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  copper(II) bromide hydrate 、 3,5-dimethyl-1-(N-ethyl)thiocarbamylpyrazole 以 乙醇 为溶剂， 生成 dibromocopper;N-ethyl-3,5-dimethylpyrazole-1-carbothioamide
  参考文献：
  名称：

  Copper (II) and nickel (II) complexes of pyrazole derived ligands: Synthesis, characterization and coordinating properties of two substituted thiocarbamyl pyrazoles, 3,5-dimethyl-1-N-methyl/ethyl thiocarbamyl pyrazole (HL1, HL2), potential ligands for biological interest. X-ray crystallographic studies of Ni (L2)2

  摘要：

  The solid complexes of Cu(II) with different counterions and Nio(II) having no counterions with 3,5-dimethyl-1-N-methyl thiocarbamylpyrazole (HL1) and 3,5-dimethyl-1-N-ethyl thiocarbamylpyrazole (HL2), the ligands having coordination function of the pyrazole ring and the thiocarbamido group, have been prepared and their geometries established on the basis of molar conductance, magnetic susceptibility, IR, UV and visible spectral data. Magnetic and spectral features indicate paramagnetic [Cu(HL1/HL2)X-2] (X = Cl, Br), [Cu(HL1/HL2)(2)] (ClO4)(2) as either planar or tetragonally distorted octahedral species with the ligands in the neutral "thione" form, while Ni(L-1/L-2)(2) as the diamagnetic square planar species with the ligands in the deprotonated "thiol" form. X-ray crystallographic studies of Ni(L-2)(2) has unambiguously proved the distorted square planar environment around the central nickel(II) ion; the ligand molecules are cis-coordinated to the nickel(II) ion. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(98)00241-1